Is the alumino-boron carbide Al3BC a promising thermoelectric material? A computational exploration

International audienceThe structural, electronic and vibrational properties of the ternary borocarbide Al3BC are studied using first principles calculations in order to evaluate its potential use for thermoelectric applications. A fuller description of its crystal structure was achieved on the basis of an orthorhombic unit cell, twice larger than the previously reported experimental one. Using a semi-classical approach, the electronic transport properties were studied, and a high power factor is expected for this compound. A high thermal conductivity is foreseen on the basis of phonon calculations, suggesting that further developments aiming at its reduction would be necessary for thermoelectric applications. © 2020 Elsevier Masson SA

Biochemical and structural analysis of the binding determinants of a vascular endothelial growth factor receptor peptidic antagonist

Cyclic peptide antagonist c[YYDEGLEE]-NH2, which disrupts the interaction between vascular endothelial growth factor (VEGF) and its receptors (VEGFRs), represents a promising tool in the fight against cancer and age-related macular degeneration. Furthermore, coupled to a cyclen derivative, this ligand could be used as a medicinal imaging agent. Nevertheless, before generating such molecular probes, some preliminary studies need to be undertaken in order to define the more suitable positions for introduction of the cyclen macrocycle. Through an Ala-scan study on this peptide, we identified its binding motif, and an NMR study highlights its binding sites on the VEGFR-1D2 Ig-like domain. Guided by the structural relationship results deduced from the effect of the peptides on endothelial cells, new peptides were synthesized and grafted on beads. Used in a pull-down assay, these new peptides trap the VEGFRs, thus confirming that the identified amino acid positions are suitable for further derivatization. © 2010 American Chemical Society